(2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide

C28H51N9O4S — CID 159355415

About (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide

(2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide (PubChem CID 159355415) has the molecular formula C28H51N9O4S and a molecular weight of 609.84 g/mol. Its IUPAC name is (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide.

Molecular Properties

• Compound Name: (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide
• PubChem CID: 159355415
• Molecular Formula: C28H51N9O4S
• Molecular Weight: 609.84 g/mol
• Exact Mass: 609.38
• IUPAC Name: (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide
• SMILES: [H]/N=C(\N)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CC)cc1OCCNC(=O)[C@@H](N)CCCCN=C(N)N
• InChI: InChI=1S/C28H51N9O4S/c1-2-19-16-23(40-14-12-36-27(39)22(30)9-6-7-11-37-28(33)34)24(17-20(19)18-42)41-15-13-35-26(38)21(29)8-4-3-5-10-25(31)32/h16-17,21-22,42H,2-15,18,29-30H2,1H3,(H3,31,32)(H,35,38)(H,36,39)(H4,33,34,37)/t21-,22-/m0/s1
• InChIKey: MWNWOXCNMQTWHC-VXKWHMMOSA-N
• XLogP: 0.65
• TPSA: 242.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.84
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide?

The IUPAC name of (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide (CID 159355415) is (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide.

What is the SMILES notation for (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide?

The canonical SMILES for (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide is [H]/N=C(\N)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CC)cc1OCCNC(=O)[C@@H](N)CCCCN=C(N)N.

What is the InChIKey of (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide?

The InChIKey is MWNWOXCNMQTWHC-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H51N9O4S/c1-2-19-16-23(40-14-12-36-27(39)22(30)9-6-7-11-37-28(33)34)24(17-20(19)18-42)41-15-13-35-26(38)21(29)8-4-3-5-10-25(31)32/h16-17,21-22,42H,2-15,18,29-30H2,1H3,(H3,31,32)(H,35,38)(H,36,39)(H4,33,34,37)/t21-,22-/m0/s1.

What are the key properties of (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide?

(2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide has a molecular weight of 609.84 g/mol, XLogP of 0.65, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide is sourced from PubChem (CID 159355415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).